1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C24H31N3O — CID 67195867

IUPAC1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](N)C[C@@H]1C
InChIInChI=1S/C24H31N3O/c1-17-14-23(25)22-15-21(10-11-24(22)27(17)18(2)28)20-8-6-19(7-9-20)16-26-12-4-3-5-13-26/h6-11,15,17,23H,3-5,12-14,16,25H2,1-2H3/t17-,23+/m0/s1
InChIKeyPUNVKJCIBZPRIL-GAJHUEQPSA-N
MW377.53 g/mol
LogP4.48
Rot. Bonds3

About 1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 67195867) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID67195867
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](N)C[C@@H]1C
InChIInChI=1S/C24H31N3O/c1-17-14-23(25)22-15-21(10-11-24(22)27(17)18(2)28)20-8-6-19(7-9-20)16-26-12-4-3-5-13-26/h6-11,15,17,23H,3-5,12-14,16,25H2,1-2H3/t17-,23+/m0/s1
InChIKeyPUNVKJCIBZPRIL-GAJHUEQPSA-N
XLogP4.48
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid
CID 67194495
[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 52935021
[1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 67198790
1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719872
2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52932681
1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 67207683
1-[(2R,4S)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52932799
formic acid;1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52932796
formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 157139304
tert-butyl 4-[[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate
CID 67198769
propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52933389
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 52935667

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 67195867) is 1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](N)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is PUNVKJCIBZPRIL-GAJHUEQPSA-N. The full InChI is InChI=1S/C24H31N3O/c1-17-14-23(25)22-15-21(10-11-24(22)27(17)18(2)28)20-8-6-19(7-9-20)16-26-12-4-3-5-13-26/h6-11,15,17,23H,3-5,12-14,16,25H2,1-2H3/t17-,23+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 377.53 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 67195867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).